(3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol

C23H33NO2 — CID 11164120

IUPAC(3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C/C=C\CC[C@]1(O)c1ccccc1)C2(C)C
InChIInChI=1S/C23H33NO2/c1-17-12-13-19-20(16-17)26-21-23(25,18-10-6-4-7-11-18)14-8-5-9-15-24(21)22(19,2)3/h4-7,9-11,17,19-21,25H,8,12-16H2,1-3H3/b9-5-/t17-,19-,20-,21+,23+/m1/s1
InChIKeyGZGPMVHQFZVZQU-YUMIQUCFSA-N
MW355.52 g/mol
LogP4.47
Rot. Bonds1

About (3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol

(3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol (PubChem CID 11164120) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is (3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol.

Molecular Properties

Compound Name(3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol
PubChem CID11164120
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name(3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C/C=C\CC[C@]1(O)c1ccccc1)C2(C)C
InChIInChI=1S/C23H33NO2/c1-17-12-13-19-20(16-17)26-21-23(25,18-10-6-4-7-11-18)14-8-5-9-15-24(21)22(19,2)3/h4-7,9-11,17,19-21,25H,8,12-16H2,1-3H3/b9-5-/t17-,19-,20-,21+,23+/m1/s1
InChIKeyGZGPMVHQFZVZQU-YUMIQUCFSA-N
XLogP4.47
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol with MolForge

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Related Compounds

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3-(4-Ethylphenyl)-1-morpholin-4-yl-2-phenylheptan-3-ol
CID 24747963
3-(4-Ethylphenyl)-4-methyl-1-morpholin-4-yl-2-phenylpentan-3-ol
CID 24748019
3-(4-Ethylphenyl)-1-morpholin-4-yl-2-phenylpentan-3-ol
CID 24748022
3-(4-Ethylphenyl)-5-methyl-1-morpholin-4-yl-2-phenylhexan-3-ol
CID 24761448
2-(1-Methylpiperidin-4-yl)oxy-1,1-diphenylethanol
CID 12376450
3-(4-Ethylphenyl)-6-methyl-1-morpholin-4-yl-2-phenylheptan-3-ol;hydrochloride
CID 45128062
1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-propanol
CID 4678342
(2S,2'S,4a'S,7'R,8a'R)-2-(3-Benzyl-4',4',7'-trimethyl-octahydro-2H-benzo[e][1,3] oxazin-2'-yl)-1,1,1-trifluoro-3-methylbutan-2-ol
CID 11661576
(2S,2'S,4a'S,7'R,8a'R)-2-(3-Benzyl-4',4',7'-trimethyl-octahydro-2H-benzo[e][1,3] oxazin-2'-yl)-1,1,1-trifluorohexan-2-ol
CID 11704608
(2S)-2-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-1,1,1-trifluoro-3-methylbutan-2-ol
CID 135054250
(2S)-2-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-1,1,1-trifluorohexan-2-ol
CID 135054251

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol?
The IUPAC name of (3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol (CID 11164120) is (3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol.
What is the SMILES notation for (3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol?
The canonical SMILES for (3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C/C=C\CC[C@]1(O)c1ccccc1)C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol?
The InChIKey is GZGPMVHQFZVZQU-YUMIQUCFSA-N. The full InChI is InChI=1S/C23H33NO2/c1-17-12-13-19-20(16-17)26-21-23(25,18-10-6-4-7-11-18)14-8-5-9-15-24(21)22(19,2)3/h4-7,9-11,17,19-21,25H,8,12-16H2,1-3H3/b9-5-/t17-,19-,20-,21+,23+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol?
(3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol has a molecular weight of 355.52 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol is sourced from PubChem (CID 11164120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).